1-methyl-4-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 731992
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cc(=O)n(cc2)C)CC1)CN1CCCC1)C
• Canonical SMILES: O=C(c1ccn(c(=O)c1)C)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C20H28N6O2/c1-23-10-5-16(13-18(23)27)20(28)26-11-6-15(7-12-26)19-22-21-17(24(19)2)14-25-8-3-4-9-25/h5,10,13,15H,3-4,6-9,11-12,14H2,1-2H3
• InChIKey: DSNIKTQXDIDFAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-methyl-4-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridin-2-one
• 别名: 1-methyl-4-({4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2564812
• LogD (pH = 7.4): -0.8779856
• Log P: -0.72611666
• 摩尔折射率: 110.2721 cm^3
• 极化性: 40.624786 Å^3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.53
• LOG S: -2.86
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 4